1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 623810
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H21N7O2/c1-12-18-16(21-26-12)11-23-6-8-24(9-7-23)17(25)14-10-13(19-20-14)15-4-3-5-22(15)2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: YQUHFXZUBJIADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.345891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6196164
• LogD (pH = 7.4): 0.63103944
• Log P: 0.63600206
• 摩尔折射率: 98.0221 cm^3
• 极化性: 36.881218 Å^3
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.53
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 4